1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

C20H27N7O2 — CID 20690484

IUPAC1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C20H27N7O2/c21-20(23-15-7-6-14-12-22-25-17(14)11-15)24-16-5-1-2-10-27(19(16)29)13-18(28)26-8-3-4-9-26/h6-7,11-12,16H,1-5,8-10,13H2,(H,22,25)(H3,21,23,24)
InChIKeyYBDBVVXRZSJRLZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.29
Rot. Bonds4

About 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine

1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (PubChem CID 20690484) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.

Molecular Properties

Compound Name1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
PubChem CID20690484
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
SMILESN/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2cn[nH]c2c1
InChIInChI=1S/C20H27N7O2/c21-20(23-15-7-6-14-12-22-25-17(14)11-15)24-16-5-1-2-10-27(19(16)29)13-18(28)26-8-3-4-9-26/h6-7,11-12,16H,1-5,8-10,13H2,(H,22,25)(H3,21,23,24)
InChIKeyYBDBVVXRZSJRLZ-UHFFFAOYSA-N
XLogP1.29
TPSA119.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560
N-(1H-indazol-6-yl)bicyclo[4.1.0]heptane-7-carboxamide
CID 136529699
5-N-[N-(1H-indol-6-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-2-N,2-N-dimethylpyridine-2,5-dicarboxamide
CID 20691153
N-(1H-indazol-6-yl)-2-piperidin-1-ylacetamide
CID 4205198
N-(1H-indazol-6-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110731200
4-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]pyridine-2,4-dicarboxamide
CID 20691230
2-cyclopentyl-N-(1H-indazol-6-yl)acetamide
CID 47110222
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991
2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91096694
N-(4-methylphenyl)-2-nitro-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91936666
N-(4-methoxyphenyl)-2-nitro-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 90993230
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The IUPAC name of 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine (CID 20690484) is 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine.
What is the SMILES notation for 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The canonical SMILES for 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is N/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1ccc2cn[nH]c2c1.
What is the InChIKey of 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
The InChIKey is YBDBVVXRZSJRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O2/c21-20(23-15-7-6-14-12-22-25-17(14)11-15)24-16-5-1-2-10-27(19(16)29)13-18(28)26-8-3-4-9-26/h6-7,11-12,16H,1-5,8-10,13H2,(H,22,25)(H3,21,23,24).
What are the key properties of 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine?
1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine has a molecular weight of 397.48 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indazol-6-yl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine is sourced from PubChem (CID 20690484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).